![CAS 3691-12-1 α-guaiene,guaia-1(5),11-diene,[1S-(1a,4a,7a)]-1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-azulene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/3691-12-1.gif)
CAS RN: 3691-12-1
α-guaiene,guaia-1(5),11-diene,[1S-(1a,4a,7a)]-1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-azulene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260302 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS3691-12-1
- Purity/Analytical Methods: >99.0%
3691-12-1 / 1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene
Basic Information
CAS
3691-12-1
Multi CAS
Yes
Molecular Formula
C15H24
Molecular Weight
204.350000
Exact Mass
204.187801
InChI
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1
InChIKey
ADIDQIZBYUABQK-RWMBFGLXSA-N
Physical Properties
Boiling Point
281.00 to 282.00 °C. @ 760.00 mm Hg
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.73
Rotatable bonds
1
Molar refractivity
66.74
TPSA
0.0000
LogP / Solubility
WLOGP
4.73
MLOGP
4.16
XLogP3
4.6
Consensus LogP
4.5
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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